methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate

C14H21BN2O4S — CID 170806406

IUPACmethyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=C(CN)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)9(7-16)6-11-17-8-10(22-11)12(18)19-5/h6,8H,7,16H2,1-5H3
InChIKeyNVDWDRHGJOQTFW-UHFFFAOYSA-N
MW324.21 g/mol
LogP1.90
Rot. Bonds4

About methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate

methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate (PubChem CID 170806406) has the molecular formula C14H21BN2O4S and a molecular weight of 324.21 g/mol. Its IUPAC name is methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
PubChem CID170806406
Molecular FormulaC14H21BN2O4S
Molecular Weight324.21 g/mol
Exact Mass324.13
IUPAC Namemethyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=C(CN)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)9(7-16)6-11-17-8-10(22-11)12(18)19-5/h6,8H,7,16H2,1-5H3
InChIKeyNVDWDRHGJOQTFW-UHFFFAOYSA-N
XLogP1.90
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
CID 170806407
methyl 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylate
CID 170806745
methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170806936
methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate
CID 170806906
ethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170813247
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170806087
tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate
CID 170807149
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate
CID 170806835
3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806692
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoate
CID 170807103
methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate
CID 170807106
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-4-yl)prop-2-en-1-amine
CID 170805717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate (CID 170806406) is methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C=C(CN)B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The InChIKey is NVDWDRHGJOQTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)9(7-16)6-11-17-8-10(22-11)12(18)19-5/h6,8H,7,16H2,1-5H3.
What are the key properties of methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate has a molecular weight of 324.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170806406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).